4-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid

C20H14ClF3N2O4S — CID 46937329

IUPAC4-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C20H14ClF3N2O4S/c21-17-10-15(20(22,23)24)11-25-18(17)26(12-13-4-2-1-3-5-13)31(29,30)16-8-6-14(7-9-16)19(27)28/h1-11H,12H2,(H,27,28)
InChIKeyGLTJNBHVTYFNKW-UHFFFAOYSA-N
MW470.86 g/mol
LogP4.85
Rot. Bonds6

About 4-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid

4-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid (PubChem CID 46937329) has the molecular formula C20H14ClF3N2O4S and a molecular weight of 470.86 g/mol. Its IUPAC name is 4-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid
PubChem CID46937329
Molecular FormulaC20H14ClF3N2O4S
Molecular Weight470.86 g/mol
Exact Mass470.03
IUPAC Name4-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C20H14ClF3N2O4S/c21-17-10-15(20(22,23)24)11-25-18(17)26(12-13-4-2-1-3-5-13)31(29,30)16-8-6-14(7-9-16)19(27)28/h1-11H,12H2,(H,27,28)
InChIKeyGLTJNBHVTYFNKW-UHFFFAOYSA-N
XLogP4.85
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.86
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid (CID 46937329) is 4-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 4-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid?
The InChIKey is GLTJNBHVTYFNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N2O4S/c21-17-10-15(20(22,23)24)11-25-18(17)26(12-13-4-2-1-3-5-13)31(29,30)16-8-6-14(7-9-16)19(27)28/h1-11H,12H2,(H,27,28).
What are the key properties of 4-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid?
4-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid has a molecular weight of 470.86 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 46937329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).